N-[(1,5-dimethylpyrazol-4-yl)methyl]-5-(5-ethylthiophen-2-yl)-N-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide

C21H21F3N6OS — CID 999375

IUPACN-[(1,5-dimethylpyrazol-4-yl)methyl]-5-(5-ethylthiophen-2-yl)-N-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESCCc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)N(C)Cc4cnn(C)c4C)cc3n2)s1
InChIInChI=1S/C21H21F3N6OS/c1-5-14-6-7-17(32-14)15-8-18(21(22,23)24)30-19(26-15)9-16(27-30)20(31)28(3)11-13-10-25-29(4)12(13)2/h6-10H,5,11H2,1-4H3
InChIKeyYBKFHKQDCGLIIQ-UHFFFAOYSA-N
MW462.50 g/mol
LogP4.35
Rot. Bonds5

About N-[(1,5-dimethylpyrazol-4-yl)methyl]-5-(5-ethylthiophen-2-yl)-N-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide

N-[(1,5-dimethylpyrazol-4-yl)methyl]-5-(5-ethylthiophen-2-yl)-N-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 999375) has the molecular formula C21H21F3N6OS and a molecular weight of 462.50 g/mol. Its IUPAC name is N-[(1,5-dimethylpyrazol-4-yl)methyl]-5-(5-ethylthiophen-2-yl)-N-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

Compound NameN-[(1,5-dimethylpyrazol-4-yl)methyl]-5-(5-ethylthiophen-2-yl)-N-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
PubChem CID999375
Molecular FormulaC21H21F3N6OS
Molecular Weight462.50 g/mol
Exact Mass462.14
IUPAC NameN-[(1,5-dimethylpyrazol-4-yl)methyl]-5-(5-ethylthiophen-2-yl)-N-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESCCc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)N(C)Cc4cnn(C)c4C)cc3n2)s1
InChIInChI=1S/C21H21F3N6OS/c1-5-14-6-7-17(32-14)15-8-18(21(22,23)24)30-19(26-15)9-16(27-30)20(31)28(3)11-13-10-25-29(4)12(13)2/h6-10H,5,11H2,1-4H3
InChIKeyYBKFHKQDCGLIIQ-UHFFFAOYSA-N
XLogP4.35
TPSA68.32 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.50
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(1,5-dimethylpyrazol-4-yl)methyl]-5-(5-ethylthiophen-2-yl)-N-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
The IUPAC name of N-[(1,5-dimethylpyrazol-4-yl)methyl]-5-(5-ethylthiophen-2-yl)-N-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide (CID 999375) is N-[(1,5-dimethylpyrazol-4-yl)methyl]-5-(5-ethylthiophen-2-yl)-N-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide.
What is the SMILES notation for N-[(1,5-dimethylpyrazol-4-yl)methyl]-5-(5-ethylthiophen-2-yl)-N-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
The canonical SMILES for N-[(1,5-dimethylpyrazol-4-yl)methyl]-5-(5-ethylthiophen-2-yl)-N-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide is CCc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)N(C)Cc4cnn(C)c4C)cc3n2)s1.
What is the InChIKey of N-[(1,5-dimethylpyrazol-4-yl)methyl]-5-(5-ethylthiophen-2-yl)-N-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
The InChIKey is YBKFHKQDCGLIIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N6OS/c1-5-14-6-7-17(32-14)15-8-18(21(22,23)24)30-19(26-15)9-16(27-30)20(31)28(3)11-13-10-25-29(4)12(13)2/h6-10H,5,11H2,1-4H3.
What are the key properties of N-[(1,5-dimethylpyrazol-4-yl)methyl]-5-(5-ethylthiophen-2-yl)-N-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
N-[(1,5-dimethylpyrazol-4-yl)methyl]-5-(5-ethylthiophen-2-yl)-N-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 462.50 g/mol, XLogP of 4.35, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1,5-dimethylpyrazol-4-yl)methyl]-5-(5-ethylthiophen-2-yl)-N-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 999375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).